Estimations of the thermodynamic properties of halogenated benzenes as they relate to their environment mobility. (December 2017)

• Record Type: Journal Article
• Authors: Monte, Manuel J.S.; Almeida, Ana R.R.P.
• Is Part Of: Chemosphere. Volume 189(2017)
• Page Start: 590
• Page End: 598
• Publication Date: 2017-12
• Subjects: Halogenated benzenes -- Vapor pressure -- Hydration Gibbs energy -- Aqueous solubility -- Partition coefficient -- Temperature of fusion; Pollution -- Periodicals; Pollution -- Physiological effect -- Periodicals; Environmental sciences -- Periodicals; Atmospheric chemistry -- Periodicals; 551.511
• DOI: 10.1016/j.chemosphere.2017.09.095
• Languages: English
• ISSNs: 0045-6535

Abstract

Abstract: In this work, several simple new equations for predicting important environmental mobility properties, at T = 298.15 K, were derived for halogenated benzenes: standard Gibbs energy of hydration, aqueous solubility, octanol-water partition coefficients, and Henry's law constants. A discussion on our previous estimates of other related properties (standard Gibbs energy and vapor pressure of sublimation and of vaporization) and their relation with entropy of fusion is also presented. As we aimed to estimate these properties for any of the ca. 1500 halogenated benzenes that may exist theoretically, an equation for estimating the temperature of fusion was also derived, since some of the proposed predictive equations (solubility of solids and Gibbs energy of sublimation) require its knowledge. For the other estimated properties just the number of each halogen that replaces hydrogen atoms in the halogenated benzene is needed. It was found that the coefficients that multiply the number of halogen atoms in the predictive equations vary linearly with the volume of the halogen atom. Graphical abstract: Highlights: New estimations for environmental mobility properties of halobenzenes are reported. Estimated and experimental properties are compared. Contributions of the halogen atoms in the predictive equations are discussed.